Structural transitions, magnetic properties, and electronic structures of Co(Fe)-doped MnNiSi compounds
Structural transitions, magnetic properties, and electronic structures of Co(Fe)-doped MnNiSi compounds
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DOI：
10.1063/1.4916107
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发表时间：
2014-11
影响因子：
3.2
通讯作者：
Y. Li;Z. Wei;E. Liu;G. Liu;S. Wang;W. Wang;G. H. Wu
中科院分区：
文献类型：
--
作者：
Y. Li;Z. Wei;E. Liu;G. Liu;S. Wang;W. Wang;G. H. Wu
通过X射线粉末衍射、差示扫描量热法（DSC）、磁性测量和第一性原理计算研究了Co（Fe）掺杂MnNiSi化合物的结构转变、磁性和电子结构。结果表明，所有样品在高温下均发生了由Ni2In型母相向TiNiSi型正交相的马氏体相变。Mn 1 −xCoxNiSi（x = 0.2、0.3和0.4）和Mn 1 −yFeyNiSi（y = 0.26、0.30、0.36、0.46和0.55）样品中Co（Fe）取代Mn降低了马氏体的结构转变温度和居里温度。随着Co（Fe）含量的增加，马氏体相呈现典型的铁磁行为，饱和磁场基本不变，饱和磁化强度呈下降趋势。理论计算的力矩与实验测量结果吻合较好。并从距离的角度分析了不同三维元素间的轨道杂化。
The structural transitions, magnetic properties, and electronic structures of Co(Fe)-doped MnNiSi compounds are investigated by x-ray powder diffraction, differential scanning calorimetry (DSC), magnetic measurements, and first-principles calculations. Results indicate that all samples undergo a martensitic transition from the Ni2In-type parent phase to TiNiSi-type orthorhombic phase at high temperatures. The substitution of Co(Fe) for Mn in Mn1−xCoxNiSi (x = 0.2, 0.3, and 0.4) and Mn1−yFeyNiSi (y = 0.26, 0.30, 0.36, 0.46, and 0.55) samples decreases the structural transition temperature and Curie temperature of martensite. The martensite phases show a typical ferromagnetic behavior with saturation field being basically unchanged with increasing Co(Fe) content, while the saturation magnetization shows a decreasing tendency. The theoretically calculated moments are in good agreement with the experimentally measured results. The orbital hybridizations between different 3d elements are analyzed from the dist...